Ca3Pr(ThP3)2
Alexandria ALEXAlex-ID: agm004652201 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
Pr7ThP8 CaP CaThP2
2022-06-28 18:11:01.320137
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004652201).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004652201
data_agm004652201
_cell_length_a 7.28345
_cell_length_b 7.28345
_cell_length_c 7.14211
_cell_angle_alpha 99.79685
_cell_angle_beta 99.79685
_cell_angle_gamma 120.00300
_cell_volume 308.52371
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.16504 0.83496 0.50000 1.00000
Ca2 Ca 0.83496 0.16504 0.50000 1.00000
Ca3 Ca 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.33333 0.66667 0.00000 1.00000
Th2 Th 0.66667 0.33333 0.00000 1.00000
P1 P 0.91951 0.58043 0.75852 1.00000
P2 P 0.74136 0.74136 0.24169 1.00000
P3 P 0.08049 0.41957 0.24148 1.00000
P4 P 0.58043 0.91951 0.75852 1.00000
P5 P 0.25864 0.25864 0.75831 1.00000
P6 P 0.41957 0.08049 0.24148 1.00000
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